4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide

C20H15N3O5S2 — CID 42610407

IUPAC4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C20H15N3O5S2/c21-29(25,26)18-6-1-2-7-19(18)30(27,28)23-20(24)16-11-8-15(9-12-16)10-13-17-5-3-4-14-22-17/h1-9,11-12,14H,(H,23,24)(H2,21,25,26)
InChIKeyJOIHIDJAPQKXFR-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.25
Rot. Bonds4

About 4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide

4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide (PubChem CID 42610407) has the molecular formula C20H15N3O5S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
PubChem CID42610407
Molecular FormulaC20H15N3O5S2
Molecular Weight441.49 g/mol
Exact Mass441.05
IUPAC Name4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C20H15N3O5S2/c21-29(25,26)18-6-1-2-7-19(18)30(27,28)23-20(24)16-11-8-15(9-12-16)10-13-17-5-3-4-14-22-17/h1-9,11-12,14H,(H,23,24)(H2,21,25,26)
InChIKeyJOIHIDJAPQKXFR-UHFFFAOYSA-N
XLogP1.25
TPSA136.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The IUPAC name of 4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide (CID 42610407) is 4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide is NS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(C#Cc2ccccn2)cc1.
What is the InChIKey of 4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The InChIKey is JOIHIDJAPQKXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S2/c21-29(25,26)18-6-1-2-7-19(18)30(27,28)23-20(24)16-11-8-15(9-12-16)10-13-17-5-3-4-14-22-17/h1-9,11-12,14H,(H,23,24)(H2,21,25,26).
What are the key properties of 4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide has a molecular weight of 441.49 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide is sourced from PubChem (CID 42610407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).